GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498847
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11O6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -458.300233265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2146 0.4810 0.1179 3.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5036 -58.7920 -52.7701 -1.1426 2.9434 -1.3998

JOB |

Energies

Energy Value Units
SCF Done: -458.300233265 Eh
Zero-point correction 0.137375 Eh
Thermal correction to Energy 0.150541 Eh
Thermal correction to Enthalpy 0.151486 Eh
Thermal correction to Gibbs Free Energy 0.098521 Eh
Sum of electronic and zero-point Energies -458.162858 Eh
Sum of electronic and thermal Energies -458.149692 Eh
Sum of electronic and thermal Enthalpies -458.148748 Eh
Sum of electronic and thermal Free Energies -458.201712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2146 0.4810 0.1179 3.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5036 -58.7920 -52.7701 -1.1426 2.9434 -1.3998

JOB |

Energies

Energy Value Units
SCF Done: -458.300233265 Eh

Energy Value Units
HF -458.3002333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2146 0.4810 0.1179 3.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5036 -58.7920 -52.7701 -1.1426 2.9434 -1.3998

JOB |

Energies

Energy Value Units
SCF Done: -458.300233265 Eh

Energy Value Units
HF -458.3002333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2146 0.4810 0.1179 3.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5036 -58.7920 -52.7701 -1.1426 2.9434 -1.3998

JOB |

Energies

Energy Value Units
SCF Done: -458.319751596 Eh

Energy Value Units
HF -458.3197516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8848 0.3851 0.0471 2.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0898 -57.9307 -52.1895 -1.1237 2.6732 -1.3310

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